methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}benzoate

• ChemBase编号: 629235
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2(CC2)c2ccc(cc2)Cl)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cc(nn1C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-15-10-21(30(2)29-15)22(31)27-14-16-11-17(23(32)34-3)13-20(12-16)28-24(33)25(8-9-25)18-4-6-19(26)7-5-18/h4-7,10-13H,8-9,14H2,1-3H3,(H,27,31)(H,28,33)
• InChIKey: WBFJSMWKIUIVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(2,5-dimethylpyrazol-3-yl)formamido]methyl}benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.180614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.565989
• LogD (pH = 7.4): 3.5661108
• Log P: 3.5661132
• 摩尔折射率: 141.7064 cm^3
• 极化性: 48.691475 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.77
• LOG S: -8.3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7